Boron-doped scandium clusters B@Sc n -1 -/0/+ with n = 2-13: uncovering the smallest endohedrally doped cages.

Autor: Nguyen-Ha BN; Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT) 268 Ly Thuong Kiet Street, District 10 Ho Chi Minh City Vietnam nhbngan.sdh232@hcmut.edu.vn phmphuong@hcmut.edu.vn.; Vietnam National University Ho Chi Minh City Linh Trung Ward, Thu Duc City Ho Chi Minh City Vietnam., Tam NM; Faculty of Basic Sciences, University of Phan Thiet 225 Nguyen Thong Phan Thiet City Binh Thuan Vietnam., Pham-Ho MP; Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT) 268 Ly Thuong Kiet Street, District 10 Ho Chi Minh City Vietnam nhbngan.sdh232@hcmut.edu.vn phmphuong@hcmut.edu.vn.; Vietnam National University Ho Chi Minh City Linh Trung Ward, Thu Duc City Ho Chi Minh City Vietnam., Nguyen MT; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam.; Faculty of Applied Technology, School of Technology, Van Lang University Ho Chi Minh City Vietnam.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2024 Oct 30; Vol. 14 (47), pp. 34718-34732. Date of Electronic Publication: 2024 Oct 30 (Print Publication: 2024).
DOI: 10.1039/d4ra06541g
Abstrakt: A comprehensive study using density functional theory with the PBE functional and the Def2-TZVP basis set investigates the pure Sc n +/0/- and doped Sc n -1 B +/0/- clusters with n = 1-13 in three charged states. B@Sc 6 +/0/- clusters emerge as the smallest doped cages identified so far, distinguished by their near-perfect octahedral geometry, with a B atom centrally enclosed in the Sc 6 +/0/- cages. Structural analysis reveals size-dependent trends, with a critical size at n = 6, marking a transition from exohedral to endohedral configuration, and a shift in the substitution-addition pattern of the B atom within the pure Sc host. Incorporation of a B atom induces electron redistribution, stabilizes high spin states and reduces energetic degeneracy. B-doping enhances the stability of the initial Sc n +/0/- clusters, showing a consistent preference for cationic isomers. A molecular orbital (MO) analysis provides a detailed explanation for the observed energy degeneracy among various stable spin states by delving into their electronic configurations.
Competing Interests: There are no conflicts to declare.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
Externí odkaz: